REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2f9w_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXILELDCGN SLIKWRVIEG AARSVAGGLA ESDDALVEQL TSQQALPVRA DATA SEQUENCE CRLVSVRSEQ ETSQLVARLE QLFPVSALVA SSGKQLAGVR NGYLDYQRLG DATA SEQUENCE LDRWLALVAA HHLAKKACLV IDLGTAVTSD LVAADGVHLG GYICPGXTLX DATA SEQUENCE RSQLRTHTRR IRYDDAEARR ALASLQPGQA TAEAVERGCL LXLRGFVREQ DATA SEQUENCE YAXACELLGP DCEIFLTGGD AELVRDELAG ARIXPDLVFV GLALACPIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.587 174.600 -0.022 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 0 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 L N 6.263 127.388 121.223 -0.163 0.000 2.275 3 L HA 0.569 4.909 4.340 0.000 0.000 0.288 3 L C -0.464 176.361 176.870 -0.075 0.000 1.046 3 L CA 0.584 55.332 54.840 -0.154 0.000 0.805 3 L CB 0.857 42.728 42.059 -0.312 0.000 1.193 3 L HN 0.510 nan 8.230 nan 0.000 0.426 4 E N 5.283 125.446 120.200 -0.062 0.000 2.238 4 E HA 0.658 5.008 4.350 0.000 0.000 0.267 4 E C -1.502 175.199 176.600 0.168 0.000 0.887 4 E CA -0.768 55.626 56.400 -0.011 0.000 0.769 4 E CB 2.275 31.839 29.700 -0.228 0.000 1.187 4 E HN 0.429 nan 8.360 nan 0.000 0.416 5 L N 1.419 122.851 121.223 0.348 0.000 2.393 5 L HA 0.435 4.775 4.340 0.000 0.000 0.260 5 L C -0.920 176.168 176.870 0.362 0.000 1.002 5 L CA -0.750 54.337 54.840 0.411 0.000 0.818 5 L CB 1.863 44.071 42.059 0.250 0.000 1.369 5 L HN 0.411 nan 8.230 nan 0.000 0.412 6 D N 0.658 121.213 120.400 0.259 0.000 2.440 6 D HA 0.354 4.994 4.640 0.000 0.000 0.252 6 D C -1.339 174.999 176.300 0.064 0.000 1.180 6 D CA -0.290 53.729 54.000 0.031 0.000 0.894 6 D CB 1.090 41.760 40.800 -0.217 0.000 1.111 6 D HN 0.514 nan 8.370 nan 0.000 0.544 7 C N 3.928 123.263 119.300 0.058 0.000 2.256 7 C HA 0.831 5.291 4.460 0.000 0.000 0.333 7 C C 1.236 176.244 174.990 0.029 0.000 1.183 7 C CA -0.682 58.370 59.018 0.056 0.000 1.692 7 C CB -0.198 27.576 27.740 0.056 0.000 2.274 7 C HN 0.618 nan 8.230 nan 0.000 0.509 8 G N 2.550 111.366 108.800 0.028 0.000 2.532 8 G HA2 0.304 4.264 3.960 0.000 0.000 0.291 8 G HA3 0.304 4.264 3.960 0.000 0.000 0.291 8 G C 0.718 175.629 174.900 0.018 0.000 1.349 8 G CA -0.345 44.764 45.100 0.015 0.000 1.038 8 G HN 0.735 nan 8.290 nan 0.000 0.518 9 N N -2.055 116.652 118.700 0.012 0.000 2.409 9 N HA -0.009 4.732 4.740 0.000 0.000 0.179 9 N C 1.469 176.989 175.510 0.015 0.000 1.032 9 N CA 1.759 54.816 53.050 0.012 0.000 0.898 9 N CB 0.454 38.945 38.487 0.008 0.000 0.971 9 N HN 0.218 nan 8.380 nan 0.000 0.441 10 S N -1.078 114.632 115.700 0.018 0.000 2.575 10 S HA 0.410 4.880 4.470 0.000 0.000 0.230 10 S C 0.071 174.690 174.600 0.031 0.000 1.062 10 S CA -0.381 57.831 58.200 0.020 0.000 0.913 10 S CB 0.687 63.896 63.200 0.015 0.000 0.837 10 S HN 0.134 nan 8.310 nan 0.000 0.487 11 L N 0.998 122.243 121.223 0.037 0.000 2.359 11 L HA 0.645 4.985 4.340 0.000 0.000 0.256 11 L C -1.380 175.533 176.870 0.072 0.000 1.026 11 L CA -0.799 54.074 54.840 0.056 0.000 0.828 11 L CB 2.067 44.158 42.059 0.054 0.000 1.406 11 L HN 0.027 nan 8.230 nan 0.000 0.413 12 I N 1.684 122.320 120.570 0.109 0.000 2.410 12 I HA 0.345 4.515 4.170 0.000 0.000 0.286 12 I C -0.445 175.803 176.117 0.218 0.000 1.009 12 I CA -0.480 60.908 61.300 0.148 0.000 1.111 12 I CB 1.846 39.939 38.000 0.155 0.000 1.262 12 I HN 0.474 nan 8.210 nan 0.000 0.443 13 K N 8.027 128.552 120.400 0.208 0.000 2.185 13 K HA 0.430 4.751 4.320 0.000 0.000 0.269 13 K C -1.391 175.449 176.600 0.400 0.000 0.987 13 K CA -0.577 55.848 56.287 0.230 0.000 0.865 13 K CB 1.484 34.078 32.500 0.157 0.000 1.090 13 K HN 0.673 nan 8.250 nan 0.000 0.450 14 W N 3.544 124.949 121.300 0.176 0.000 3.031 14 W HA 0.598 5.258 4.660 0.000 0.000 0.337 14 W C -1.438 175.055 176.519 -0.042 0.000 1.187 14 W CA -1.152 56.251 57.345 0.097 0.000 1.166 14 W CB 0.691 30.180 29.460 0.048 0.000 1.437 14 W HN 0.726 nan 8.180 nan 0.000 0.551 15 R N 0.471 120.925 120.500 -0.077 0.000 2.663 15 R HA 0.708 5.048 4.340 0.000 0.000 0.267 15 R C -2.467 173.787 176.300 -0.077 0.000 1.038 15 R CA -0.894 55.019 56.100 -0.312 0.000 0.886 15 R CB 1.827 31.806 30.300 -0.535 0.000 1.249 15 R HN 0.270 nan 8.270 nan 0.000 0.463 16 V N 3.450 123.341 119.914 -0.038 0.000 2.495 16 V HA 0.541 4.662 4.120 0.000 0.000 0.298 16 V C 0.105 176.144 176.094 -0.091 0.000 1.031 16 V CA -0.697 61.587 62.300 -0.026 0.000 0.871 16 V CB 1.547 33.404 31.823 0.058 0.000 0.988 16 V HN 0.718 nan 8.190 nan 0.000 0.432 17 I N 0.936 121.444 120.570 -0.102 0.000 2.646 17 I HA 0.751 4.922 4.170 0.000 0.000 0.299 17 I C -0.455 175.626 176.117 -0.061 0.000 1.036 17 I CA -0.633 60.613 61.300 -0.091 0.000 1.074 17 I CB 2.098 40.035 38.000 -0.105 0.000 1.258 17 I HN 0.648 nan 8.210 nan 0.000 0.430 18 E N 3.663 123.835 120.200 -0.046 0.000 2.191 18 E HA 0.571 4.921 4.350 0.000 0.000 0.274 18 E C 0.394 176.977 176.600 -0.028 0.000 0.948 18 E CA 0.042 56.423 56.400 -0.032 0.000 0.802 18 E CB 1.627 31.313 29.700 -0.023 0.000 1.137 18 E HN 1.096 nan 8.360 nan 0.000 0.397 19 G N 2.488 111.275 108.800 -0.022 0.000 2.575 19 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 19 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 19 G C 0.819 175.708 174.900 -0.019 0.000 1.264 19 G CA 0.317 45.407 45.100 -0.017 0.000 0.935 19 G HN 0.863 nan 8.290 nan 0.000 0.568 20 A N -1.161 121.651 122.820 -0.013 0.000 1.902 20 A HA 0.454 4.774 4.320 0.000 0.000 0.217 20 A C 2.205 179.781 177.584 -0.013 0.000 1.181 20 A CA 3.861 55.893 52.037 -0.009 0.000 0.623 20 A CB -0.379 18.621 19.000 -0.000 0.000 0.818 20 A HN 2.618 nan 8.150 nan 0.000 0.443 21 A N -2.158 120.652 122.820 -0.017 0.000 2.455 21 A HA 0.347 4.667 4.320 0.000 0.000 0.233 21 A C 0.365 177.929 177.584 -0.033 0.000 0.968 21 A CA -0.280 51.743 52.037 -0.023 0.000 1.189 21 A CB -0.055 18.944 19.000 -0.002 0.000 1.175 21 A HN 0.285 nan 8.150 nan 0.000 0.451 22 R N 1.333 121.813 120.500 -0.034 0.000 2.242 22 R HA 0.390 4.730 4.340 0.000 0.000 0.334 22 R C -0.112 176.155 176.300 -0.056 0.000 1.071 22 R CA 0.247 56.325 56.100 -0.036 0.000 0.922 22 R CB 0.388 30.672 30.300 -0.026 0.000 1.023 22 R HN 0.270 nan 8.270 nan 0.000 0.458 23 S N 3.043 118.701 115.700 -0.069 0.000 2.510 23 S HA 0.087 4.557 4.470 0.000 0.000 0.279 23 S C 1.017 175.570 174.600 -0.078 0.000 1.284 23 S CA -0.602 57.538 58.200 -0.099 0.000 1.059 23 S CB 0.884 64.011 63.200 -0.121 0.000 0.901 23 S HN 0.558 nan 8.310 nan 0.000 0.491 24 V N 2.387 122.257 119.914 -0.074 0.000 3.556 24 V HA 0.787 4.907 4.120 0.000 0.000 0.287 24 V C 0.309 176.377 176.094 -0.043 0.000 1.422 24 V CA 0.438 62.711 62.300 -0.045 0.000 1.038 24 V CB -0.684 31.126 31.823 -0.021 0.000 0.850 24 V HN 0.971 nan 8.190 nan 0.000 0.437 25 A N -1.111 121.659 122.820 -0.083 0.000 2.597 25 A HA 0.925 5.246 4.320 0.000 0.000 0.292 25 A C -0.293 177.045 177.584 -0.410 0.000 1.057 25 A CA -0.003 51.967 52.037 -0.111 0.000 0.674 25 A CB 1.032 20.091 19.000 0.099 0.000 1.278 25 A HN 1.688 nan 8.150 nan 0.000 0.416 26 G N -1.387 106.926 108.800 -0.813 0.000 2.322 26 G HA2 0.839 4.799 3.960 0.000 0.000 0.295 26 G HA3 0.839 4.799 3.960 0.000 0.000 0.295 26 G C -0.356 173.717 174.900 -1.379 0.000 1.369 26 G CA 0.517 44.644 45.100 -1.622 0.000 0.821 26 G HN 2.477 nan 8.290 nan 0.000 0.536 27 G N -1.660 106.266 108.800 -1.456 0.000 2.430 27 G HA2 0.610 4.571 3.960 0.000 0.000 0.300 27 G HA3 0.610 4.571 3.960 0.000 0.000 0.300 27 G C -1.971 172.787 174.900 -0.236 0.000 1.330 27 G CA -0.757 44.033 45.100 -0.516 0.000 0.813 27 G HN 0.971 nan 8.290 nan 0.000 0.487 28 L N 0.629 121.875 121.223 0.037 0.000 2.349 28 L HA 0.732 5.072 4.340 0.000 0.000 0.278 28 L C 0.236 177.211 176.870 0.175 0.000 0.996 28 L CA -0.907 53.998 54.840 0.109 0.000 0.825 28 L CB 1.836 43.928 42.059 0.054 0.000 1.243 28 L HN 0.828 nan 8.230 nan 0.000 0.412 29 A N 2.369 125.317 122.820 0.213 0.000 2.330 29 A HA 0.508 4.828 4.320 0.000 0.000 0.327 29 A C 0.371 178.020 177.584 0.108 0.000 1.155 29 A CA -0.490 51.647 52.037 0.167 0.000 0.803 29 A CB 0.983 20.092 19.000 0.182 0.000 1.208 29 A HN 0.860 nan 8.150 nan 0.000 0.477 30 E N 0.660 120.907 120.200 0.078 0.000 2.489 30 E HA 0.096 4.446 4.350 0.000 0.000 0.193 30 E C 0.167 176.794 176.600 0.045 0.000 1.057 30 E CA 0.767 57.200 56.400 0.055 0.000 0.866 30 E CB 0.103 29.828 29.700 0.042 0.000 0.916 30 E HN 0.737 nan 8.360 nan 0.000 0.500 31 S N -1.168 114.561 115.700 0.049 0.000 2.615 31 S HA 0.130 4.600 4.470 0.000 0.000 0.268 31 S C -0.297 174.322 174.600 0.032 0.000 1.146 31 S CA -0.883 57.338 58.200 0.035 0.000 0.818 31 S CB 1.164 64.379 63.200 0.024 0.000 1.111 31 S HN -0.227 nan 8.310 nan 0.000 0.465 32 D N 1.065 121.477 120.400 0.021 0.000 2.149 32 D HA -0.043 4.597 4.640 0.000 0.000 0.198 32 D C 1.107 177.405 176.300 -0.004 0.000 0.990 32 D CA 1.636 55.641 54.000 0.010 0.000 0.839 32 D CB -0.297 40.506 40.800 0.006 0.000 0.948 32 D HN 0.579 nan 8.370 nan 0.000 0.460 33 D N 0.232 120.631 120.400 -0.001 0.000 2.097 33 D HA -0.074 4.566 4.640 0.000 0.000 0.195 33 D C 2.040 178.337 176.300 -0.005 0.000 0.989 33 D CA 1.434 55.429 54.000 -0.008 0.000 0.827 33 D CB -0.423 40.375 40.800 -0.003 0.000 0.966 33 D HN 0.147 nan 8.370 nan 0.000 0.456 34 A N 0.505 123.333 122.820 0.013 0.000 1.978 34 A HA -0.144 4.176 4.320 0.000 0.000 0.220 34 A C 2.132 179.731 177.584 0.026 0.000 1.170 34 A CA 1.046 53.100 52.037 0.029 0.000 0.636 34 A CB -0.614 18.415 19.000 0.049 0.000 0.810 34 A HN 0.261 nan 8.150 nan 0.000 0.448 35 L N -0.187 121.040 121.223 0.007 0.000 2.005 35 L HA -0.073 4.267 4.340 0.000 0.000 0.207 35 L C 2.346 179.132 176.870 -0.140 0.000 1.072 35 L CA 1.949 56.756 54.840 -0.055 0.000 0.744 35 L CB -0.599 41.433 42.059 -0.045 0.000 0.895 35 L HN 0.125 nan 8.230 nan 0.000 0.433 36 V N -0.057 119.800 119.914 -0.095 0.000 2.392 36 V HA -0.276 3.844 4.120 0.000 0.000 0.249 36 V C 2.647 178.682 176.094 -0.099 0.000 1.059 36 V CA 1.829 64.063 62.300 -0.109 0.000 1.051 36 V CB -0.724 31.050 31.823 -0.080 0.000 0.658 36 V HN 0.556 nan 8.190 nan 0.000 0.455 37 E N 0.425 120.591 120.200 -0.057 0.000 2.031 37 E HA -0.247 4.104 4.350 0.000 0.000 0.193 37 E C 2.262 178.849 176.600 -0.022 0.000 0.994 37 E CA 1.718 58.101 56.400 -0.030 0.000 0.800 37 E CB -0.307 29.392 29.700 -0.001 0.000 0.752 37 E HN 0.643 nan 8.360 nan 0.000 0.447 38 Q N -0.445 119.349 119.800 -0.011 0.000 2.124 38 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 38 Q C 2.267 178.222 176.000 -0.075 0.000 0.977 38 Q CA 1.302 57.135 55.803 0.051 0.000 0.850 38 Q CB -0.074 28.790 28.738 0.210 0.000 0.901 38 Q HN 0.346 nan 8.270 nan 0.000 0.429 39 L N -0.130 120.927 121.223 -0.278 0.000 2.291 39 L HA -0.070 4.270 4.340 0.000 0.000 0.214 39 L C 2.034 178.843 176.870 -0.101 0.000 1.120 39 L CA 1.272 55.921 54.840 -0.319 0.000 0.799 39 L CB -0.169 41.707 42.059 -0.305 0.000 0.925 39 L HN 0.332 nan 8.230 nan 0.000 0.446 40 T N -5.669 108.834 114.554 -0.086 0.000 3.054 40 T HA 0.054 4.404 4.350 0.000 0.000 0.255 40 T C 1.666 176.354 174.700 -0.020 0.000 1.035 40 T CA 0.390 62.453 62.100 -0.061 0.000 0.941 40 T CB 0.271 69.084 68.868 -0.093 0.000 1.026 40 T HN 0.268 nan 8.240 nan 0.000 0.533 41 S N 0.216 115.919 115.700 0.005 0.000 2.439 41 S HA 0.286 4.756 4.470 0.000 0.000 0.224 41 S C 1.326 175.952 174.600 0.043 0.000 1.029 41 S CA 0.335 58.551 58.200 0.025 0.000 0.946 41 S CB -0.650 62.574 63.200 0.040 0.000 0.797 41 S HN 0.896 nan 8.310 nan 0.000 0.504 42 Q N 0.600 120.441 119.800 0.068 0.000 2.316 42 Q HA 0.692 5.032 4.340 0.000 0.000 0.215 42 Q C 0.251 176.290 176.000 0.065 0.000 1.020 42 Q CA -0.296 55.555 55.803 0.081 0.000 0.970 42 Q CB -0.947 27.869 28.738 0.131 0.000 1.187 42 Q HN 0.977 nan 8.270 nan 0.000 0.546 43 Q N -0.259 119.579 119.800 0.062 0.000 2.300 43 Q HA 0.562 4.902 4.340 0.000 0.000 0.280 43 Q C 0.588 176.628 176.000 0.066 0.000 1.033 43 Q CA 0.054 55.888 55.803 0.052 0.000 0.903 43 Q CB -0.345 28.419 28.738 0.044 0.000 1.195 43 Q HN 2.035 nan 8.270 nan 0.000 0.386 44 A N 2.463 125.318 122.820 0.058 0.000 2.511 44 A HA 0.551 4.872 4.320 0.000 0.000 0.242 44 A C -0.009 177.625 177.584 0.082 0.000 1.069 44 A CA -0.080 52.005 52.037 0.080 0.000 0.763 44 A CB 0.115 19.152 19.000 0.062 0.000 1.001 44 A HN 0.876 nan 8.150 nan 0.000 0.498 45 L N 3.576 124.862 121.223 0.106 0.000 2.330 45 L HA 0.449 4.789 4.340 0.000 0.000 0.271 45 L C -1.651 175.261 176.870 0.071 0.000 1.013 45 L CA -1.935 52.947 54.840 0.071 0.000 0.816 45 L CB 2.022 44.115 42.059 0.057 0.000 1.287 45 L HN 0.576 nan 8.230 nan 0.000 0.435 46 P HA 0.063 nan 4.420 nan 0.000 0.231 46 P C -0.387 176.916 177.300 0.005 0.000 1.756 46 P CA -0.093 63.029 63.100 0.036 0.000 0.990 46 P CB -0.148 31.566 31.700 0.022 0.000 1.973 47 V N 4.035 123.940 119.914 -0.015 0.000 2.446 47 V HA 0.061 4.181 4.120 0.000 0.000 0.276 47 V C 1.539 177.600 176.094 -0.054 0.000 1.030 47 V CA 0.365 62.581 62.300 -0.140 0.000 1.033 47 V CB 0.372 31.881 31.823 -0.523 0.000 0.993 47 V HN 0.336 nan 8.190 nan 0.000 0.477 48 R N 3.019 123.487 120.500 -0.053 0.000 2.535 48 R HA 0.574 4.914 4.340 0.000 0.000 0.323 48 R C 0.043 176.330 176.300 -0.022 0.000 0.979 48 R CA 0.300 56.392 56.100 -0.013 0.000 1.120 48 R CB 1.208 31.507 30.300 -0.002 0.000 1.306 48 R HN 0.704 nan 8.270 nan 0.000 0.540 49 A N -0.127 122.661 122.820 -0.055 0.000 2.612 49 A HA 0.651 4.971 4.320 0.000 0.000 0.293 49 A C -1.454 176.087 177.584 -0.071 0.000 1.075 49 A CA -0.670 51.341 52.037 -0.042 0.000 0.680 49 A CB 1.696 20.678 19.000 -0.031 0.000 1.279 49 A HN 0.169 nan 8.150 nan 0.000 0.411 50 C N 1.380 120.656 119.300 -0.040 0.000 2.891 50 C HA 0.883 5.343 4.460 0.000 0.000 0.342 50 C C -1.049 173.941 174.990 0.001 0.000 1.126 50 C CA -0.474 58.521 59.018 -0.039 0.000 1.322 50 C CB 0.972 28.689 27.740 -0.038 0.000 1.763 50 C HN 1.262 nan 8.230 nan 0.000 0.491 51 R N 4.089 124.600 120.500 0.017 0.000 2.698 51 R HA 0.935 5.275 4.340 0.000 0.000 0.275 51 R C -1.671 174.679 176.300 0.083 0.000 1.001 51 R CA -0.775 55.352 56.100 0.045 0.000 0.896 51 R CB 1.509 31.834 30.300 0.042 0.000 1.218 51 R HN 0.818 nan 8.270 nan 0.000 0.462 52 L N -1.329 119.946 121.223 0.087 0.000 2.622 52 L HA 0.775 5.116 4.340 0.000 0.000 0.258 52 L C -1.507 175.412 176.870 0.083 0.000 0.996 52 L CA -1.069 53.838 54.840 0.112 0.000 0.858 52 L CB 1.859 43.980 42.059 0.103 0.000 1.449 52 L HN 0.485 nan 8.230 nan 0.000 0.411 53 V N 0.585 120.543 119.914 0.074 0.000 2.680 53 V HA 0.918 5.038 4.120 0.000 0.000 0.309 53 V C -0.810 175.304 176.094 0.033 0.000 1.052 53 V CA 0.412 62.736 62.300 0.040 0.000 0.908 53 V CB 2.035 33.862 31.823 0.006 0.000 1.001 53 V HN 1.203 nan 8.190 nan 0.000 0.431 54 S N 3.481 119.197 115.700 0.028 0.000 2.540 54 S HA 0.559 5.029 4.470 0.000 0.000 0.275 54 S C -0.176 174.432 174.600 0.012 0.000 1.123 54 S CA 0.043 58.256 58.200 0.023 0.000 0.907 54 S CB 1.887 65.105 63.200 0.029 0.000 1.081 54 S HN 1.750 nan 8.310 nan 0.000 0.476 55 V N 2.096 122.014 119.914 0.008 0.000 3.214 55 V HA 0.539 4.659 4.120 0.000 0.000 0.330 55 V C 0.520 176.616 176.094 0.003 0.000 1.403 55 V CA -0.346 61.955 62.300 0.001 0.000 1.143 55 V CB -0.769 31.052 31.823 -0.003 0.000 1.098 55 V HN 0.668 nan 8.190 nan 0.000 0.463 56 R N 1.411 121.916 120.500 0.009 0.000 2.531 56 R HA 0.566 4.907 4.340 0.000 0.000 0.260 56 R C 0.749 177.052 176.300 0.005 0.000 1.144 56 R CA 0.282 56.387 56.100 0.009 0.000 1.171 56 R CB 0.659 30.968 30.300 0.015 0.000 1.199 56 R HN 0.574 nan 8.270 nan 0.000 0.594 57 S N -0.081 115.622 115.700 0.004 0.000 2.584 57 S HA -0.045 4.425 4.470 0.000 0.000 0.270 57 S C 1.044 175.646 174.600 0.003 0.000 1.346 57 S CA -0.480 57.720 58.200 0.001 0.000 1.018 57 S CB 1.216 64.417 63.200 0.001 0.000 0.899 57 S HN 0.701 nan 8.310 nan 0.000 0.542 58 E N 0.937 121.137 120.200 -0.000 0.000 2.110 58 E HA -0.181 4.169 4.350 0.000 0.000 0.193 58 E C 2.074 178.677 176.600 0.005 0.000 0.988 58 E CA 1.840 58.241 56.400 0.002 0.000 0.804 58 E CB -0.383 29.316 29.700 -0.002 0.000 0.745 58 E HN 0.805 nan 8.360 nan 0.000 0.458 59 Q N -0.171 119.631 119.800 0.003 0.000 2.119 59 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 59 Q C 2.147 178.151 176.000 0.006 0.000 0.972 59 Q CA 1.432 57.238 55.803 0.004 0.000 0.847 59 Q CB -0.093 28.647 28.738 0.002 0.000 0.903 59 Q HN 0.427 nan 8.270 nan 0.000 0.433 60 E N -0.044 120.160 120.200 0.007 0.000 2.106 60 E HA -0.122 4.229 4.350 0.000 0.000 0.192 60 E C 1.950 178.559 176.600 0.014 0.000 0.984 60 E CA 1.411 57.818 56.400 0.010 0.000 0.806 60 E CB 0.078 29.785 29.700 0.011 0.000 0.750 60 E HN 0.279 nan 8.360 nan 0.000 0.458 61 T N 0.404 114.967 114.554 0.015 0.000 2.737 61 T HA -0.096 4.254 4.350 0.000 0.000 0.265 61 T C 2.132 176.844 174.700 0.020 0.000 1.038 61 T CA 1.196 63.308 62.100 0.020 0.000 1.144 61 T CB -0.145 68.735 68.868 0.020 0.000 0.866 61 T HN 0.025 nan 8.240 nan 0.000 0.434 62 S N 1.209 116.918 115.700 0.015 0.000 2.382 62 S HA -0.147 4.323 4.470 0.000 0.000 0.228 62 S C 2.157 176.765 174.600 0.013 0.000 1.027 62 S CA 1.145 59.353 58.200 0.014 0.000 0.991 62 S CB -0.331 62.876 63.200 0.010 0.000 0.823 62 S HN 0.402 nan 8.310 nan 0.000 0.469 63 Q N 1.381 121.188 119.800 0.011 0.000 2.050 63 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 63 Q C 2.035 178.041 176.000 0.010 0.000 0.980 63 Q CA 1.338 57.146 55.803 0.008 0.000 0.840 63 Q CB -0.667 28.075 28.738 0.006 0.000 0.898 63 Q HN 0.442 nan 8.270 nan 0.000 0.424 64 L N -0.525 120.707 121.223 0.015 0.000 2.046 64 L HA -0.081 4.259 4.340 0.000 0.000 0.208 64 L C 2.123 179.008 176.870 0.024 0.000 1.077 64 L CA 1.525 56.377 54.840 0.019 0.000 0.747 64 L CB -0.766 41.310 42.059 0.028 0.000 0.896 64 L HN 0.169 nan 8.230 nan 0.000 0.432 65 V N 0.230 120.160 119.914 0.027 0.000 2.392 65 V HA -0.308 3.812 4.120 0.000 0.000 0.249 65 V C 2.827 178.937 176.094 0.027 0.000 1.059 65 V CA 1.597 63.916 62.300 0.032 0.000 1.051 65 V CB -1.357 30.483 31.823 0.029 0.000 0.658 65 V HN 0.631 nan 8.190 nan 0.000 0.455 66 A N -0.211 122.619 122.820 0.017 0.000 1.908 66 A HA -0.220 4.100 4.320 0.000 0.000 0.218 66 A C 2.402 179.988 177.584 0.004 0.000 1.181 66 A CA 1.694 53.736 52.037 0.009 0.000 0.627 66 A CB -0.462 18.540 19.000 0.003 0.000 0.818 66 A HN 0.476 nan 8.150 nan 0.000 0.445 67 R N -0.569 119.932 120.500 0.001 0.000 2.070 67 R HA -0.066 4.274 4.340 0.000 0.000 0.233 67 R C 2.153 178.448 176.300 -0.008 0.000 1.137 67 R CA 1.517 57.609 56.100 -0.014 0.000 0.945 67 R CB -0.740 29.550 30.300 -0.016 0.000 0.845 67 R HN 0.548 nan 8.270 nan 0.000 0.430 68 L N 0.818 122.062 121.223 0.034 0.000 2.042 68 L HA -0.179 4.162 4.340 0.000 0.000 0.210 68 L C 2.102 179.044 176.870 0.120 0.000 1.076 68 L CA 1.458 56.362 54.840 0.108 0.000 0.749 68 L CB -0.453 41.680 42.059 0.124 0.000 0.893 68 L HN 0.238 nan 8.230 nan 0.000 0.432 69 E N -0.646 119.595 120.200 0.069 0.000 2.418 69 E HA -0.196 4.154 4.350 0.000 0.000 0.197 69 E C 2.050 178.663 176.600 0.023 0.000 1.026 69 E CA 0.281 56.717 56.400 0.060 0.000 0.862 69 E CB 0.083 29.807 29.700 0.040 0.000 0.799 69 E HN 0.379 nan 8.360 nan 0.000 0.518 70 Q N 0.342 120.134 119.800 -0.014 0.000 2.349 70 Q HA -0.024 4.316 4.340 0.000 0.000 0.209 70 Q C 1.929 177.858 176.000 -0.118 0.000 0.920 70 Q CA 0.385 56.158 55.803 -0.050 0.000 0.901 70 Q CB 0.240 28.947 28.738 -0.052 0.000 1.021 70 Q HN 0.277 nan 8.270 nan 0.000 0.519 71 L N -0.203 120.908 121.223 -0.187 0.000 2.179 71 L HA 0.169 4.509 4.340 0.000 0.000 0.208 71 L C -0.140 176.309 176.870 -0.701 0.000 1.096 71 L CA 1.091 55.648 54.840 -0.471 0.000 0.779 71 L CB 0.127 41.833 42.059 -0.588 0.000 0.922 71 L HN -0.022 nan 8.230 nan 0.000 0.443 72 F N -0.713 119.215 119.950 -0.038 0.000 2.576 72 F HA 0.433 4.961 4.527 0.000 0.000 0.313 72 F C -1.902 173.886 175.800 -0.020 0.000 1.078 72 F CA -2.316 55.666 58.000 -0.030 0.000 0.921 72 F CB 0.860 39.840 39.000 -0.034 0.000 1.232 72 F HN -0.201 nan 8.300 nan 0.000 0.459 73 P HA 0.122 nan 4.420 nan 0.000 0.226 73 P C -0.830 176.521 177.300 0.085 0.000 1.783 73 P CA 0.274 63.429 63.100 0.093 0.000 0.980 73 P CB -0.059 31.682 31.700 0.069 0.000 1.967 74 V N -2.179 117.791 119.914 0.093 0.000 3.141 74 V HA 0.729 4.849 4.120 0.000 0.000 0.312 74 V C -0.479 175.643 176.094 0.048 0.000 1.157 74 V CA -1.224 61.113 62.300 0.062 0.000 1.041 74 V CB 2.022 33.878 31.823 0.055 0.000 1.071 74 V HN 0.074 nan 8.190 nan 0.000 0.441 75 S N 1.611 117.331 115.700 0.033 0.000 2.622 75 S HA 0.728 5.198 4.470 0.000 0.000 0.283 75 S C 0.126 174.741 174.600 0.026 0.000 1.197 75 S CA 0.092 58.309 58.200 0.028 0.000 1.146 75 S CB -0.052 63.161 63.200 0.021 0.000 1.007 75 S HN 1.860 nan 8.310 nan 0.000 0.478 76 A N 5.263 128.102 122.820 0.031 0.000 2.546 76 A HA 0.410 4.730 4.320 0.000 0.000 0.243 76 A C -0.000 177.601 177.584 0.028 0.000 1.063 76 A CA 0.088 52.143 52.037 0.030 0.000 0.757 76 A CB -0.070 18.953 19.000 0.038 0.000 0.991 76 A HN 0.870 nan 8.150 nan 0.000 0.503 77 L N 3.269 124.509 121.223 0.028 0.000 2.289 77 L HA 0.439 4.779 4.340 0.000 0.000 0.285 77 L C -0.535 176.357 176.870 0.037 0.000 1.049 77 L CA -0.674 54.184 54.840 0.029 0.000 0.804 77 L CB 1.445 43.520 42.059 0.026 0.000 1.195 77 L HN 0.410 nan 8.230 nan 0.000 0.428 78 V N 2.861 122.797 119.914 0.037 0.000 2.384 78 V HA 0.480 4.600 4.120 0.000 0.000 0.287 78 V C 0.555 176.677 176.094 0.046 0.000 1.020 78 V CA -0.729 61.596 62.300 0.042 0.000 0.850 78 V CB 1.589 33.434 31.823 0.036 0.000 0.987 78 V HN 0.899 nan 8.190 nan 0.000 0.436 79 A N 4.585 127.437 122.820 0.053 0.000 2.483 79 A HA 0.639 4.959 4.320 0.000 0.000 0.238 79 A C 0.577 178.204 177.584 0.072 0.000 1.070 79 A CA 0.321 52.398 52.037 0.067 0.000 0.770 79 A CB 0.220 19.263 19.000 0.071 0.000 1.008 79 A HN 1.186 nan 8.150 nan 0.000 0.497 80 S N 0.680 116.436 115.700 0.093 0.000 2.661 80 S HA 0.701 5.171 4.470 0.000 0.000 0.285 80 S C -0.155 174.509 174.600 0.108 0.000 1.138 80 S CA -0.568 57.679 58.200 0.079 0.000 0.855 80 S CB 1.083 64.321 63.200 0.063 0.000 1.136 80 S HN 0.781 nan 8.310 nan 0.000 0.484 81 S N 0.090 115.814 115.700 0.041 0.000 2.573 81 S HA 0.605 5.075 4.470 0.000 0.000 0.277 81 S C 0.423 175.107 174.600 0.139 0.000 1.346 81 S CA 0.125 58.317 58.200 -0.014 0.000 1.034 81 S CB 0.277 63.383 63.200 -0.156 0.000 0.879 81 S HN 1.202 nan 8.310 nan 0.000 0.528 82 G N 0.487 109.303 108.800 0.026 0.000 2.720 82 G HA2 0.419 4.380 3.960 0.000 0.000 0.295 82 G HA3 0.419 4.380 3.960 0.000 0.000 0.295 82 G C -0.226 174.499 174.900 -0.291 0.000 1.437 82 G CA -0.789 44.323 45.100 0.019 0.000 0.886 82 G HN 0.549 nan 8.290 nan 0.000 0.509 83 K N -0.650 119.483 120.400 -0.445 0.000 2.305 83 K HA 0.090 4.410 4.320 0.000 0.000 0.199 83 K C 0.843 177.382 176.600 -0.103 0.000 1.047 83 K CA 0.762 56.785 56.287 -0.440 0.000 0.976 83 K CB 0.406 32.597 32.500 -0.516 0.000 0.765 83 K HN 0.522 nan 8.250 nan 0.000 0.474 84 Q N 0.496 120.341 119.800 0.074 0.000 2.377 84 Q HA 0.458 4.798 4.340 0.000 0.000 0.279 84 Q C -2.243 173.939 176.000 0.302 0.000 1.049 84 Q CA -0.768 55.176 55.803 0.235 0.000 0.825 84 Q CB 1.782 30.572 28.738 0.086 0.000 1.401 84 Q HN 0.007 nan 8.270 nan 0.000 0.404 85 L N 2.684 124.050 121.223 0.239 0.000 2.588 85 L HA 0.672 5.012 4.340 0.000 0.000 0.263 85 L C -0.854 175.980 176.870 -0.061 0.000 0.935 85 L CA 1.005 55.884 54.840 0.065 0.000 0.891 85 L CB 1.906 43.965 42.059 -0.001 0.000 1.318 85 L HN 0.832 nan 8.230 nan 0.000 0.409 86 A N 3.669 126.460 122.820 -0.048 0.000 2.745 86 A HA 0.202 4.522 4.320 0.000 0.000 0.296 86 A C 1.622 179.230 177.584 0.039 0.000 1.500 86 A CA 1.650 53.662 52.037 -0.041 0.000 0.766 86 A CB -2.249 16.655 19.000 -0.159 0.000 1.030 86 A HN 2.715 nan 8.150 nan 0.000 0.489 87 G N -3.827 105.000 108.800 0.045 0.000 2.159 87 G HA2 0.019 3.979 3.960 0.000 0.000 0.256 87 G HA3 0.019 3.979 3.960 0.000 0.000 0.256 87 G C 0.266 175.184 174.900 0.030 0.000 0.977 87 G CA 0.538 45.678 45.100 0.066 0.000 0.652 87 G HN 1.858 nan 8.290 nan 0.000 0.531 88 V N 0.819 120.734 119.914 0.002 0.000 2.513 88 V HA 0.635 4.755 4.120 0.000 0.000 0.299 88 V C 0.550 176.727 176.094 0.139 0.000 1.035 88 V CA -0.871 61.403 62.300 -0.043 0.000 0.889 88 V CB 1.670 33.394 31.823 -0.165 0.000 0.988 88 V HN 0.344 nan 8.190 nan 0.000 0.440 89 R N 2.807 123.396 120.500 0.149 0.000 2.393 89 R HA 0.344 4.684 4.340 0.000 0.000 0.310 89 R C -0.093 176.394 176.300 0.312 0.000 0.968 89 R CA -0.573 55.654 56.100 0.211 0.000 0.867 89 R CB 1.226 31.579 30.300 0.089 0.000 1.124 89 R HN 0.775 nan 8.270 nan 0.000 0.450 90 N N 0.623 119.454 118.700 0.219 0.000 2.412 90 N HA -0.041 4.700 4.740 0.000 0.000 0.258 90 N C 0.963 176.587 175.510 0.190 0.000 1.236 90 N CA 0.034 53.116 53.050 0.053 0.000 0.882 90 N CB 0.691 38.920 38.487 -0.430 0.000 1.066 90 N HN 0.759 nan 8.380 nan 0.000 0.465 91 G N 2.537 111.574 108.800 0.394 0.000 3.088 91 G HA2 -0.030 3.930 3.960 0.000 0.000 0.217 91 G HA3 -0.030 3.930 3.960 0.000 0.000 0.217 91 G C -0.114 174.885 174.900 0.165 0.000 1.159 91 G CA -0.149 45.029 45.100 0.129 0.000 0.760 91 G HN 0.575 nan 8.290 nan 0.000 0.550 92 Y N 0.394 120.711 120.300 0.028 0.000 2.336 92 Y HA 0.177 4.727 4.550 0.000 0.000 0.331 92 Y C 1.724 177.618 175.900 -0.011 0.000 1.211 92 Y CA -0.915 57.179 58.100 -0.011 0.000 1.346 92 Y CB 1.244 39.701 38.460 -0.004 0.000 1.271 92 Y HN -0.122 nan 8.280 nan 0.000 0.538 93 L N 1.063 122.278 121.223 -0.013 0.000 2.083 93 L HA -0.143 4.197 4.340 0.000 0.000 0.209 93 L C 0.448 177.346 176.870 0.048 0.000 1.083 93 L CA 1.229 56.061 54.840 -0.012 0.000 0.752 93 L CB -0.170 41.842 42.059 -0.078 0.000 0.899 93 L HN 0.608 nan 8.230 nan 0.000 0.433 94 D N -0.908 119.529 120.400 0.061 0.000 2.464 94 D HA 0.066 4.706 4.640 0.000 0.000 0.243 94 D C 0.843 177.203 176.300 0.100 0.000 1.104 94 D CA -0.653 53.386 54.000 0.065 0.000 0.883 94 D CB 0.887 41.685 40.800 -0.004 0.000 1.050 94 D HN 0.181 nan 8.370 nan 0.000 0.524 95 Y N 2.597 122.889 120.300 -0.015 0.000 2.298 95 Y HA -0.175 4.376 4.550 0.000 0.000 0.287 95 Y C 1.400 177.203 175.900 -0.161 0.000 1.164 95 Y CA 1.328 59.361 58.100 -0.112 0.000 1.229 95 Y CB -0.563 37.774 38.460 -0.204 0.000 0.977 95 Y HN 0.354 nan 8.280 nan 0.000 0.538 96 Q N 0.062 119.365 119.800 -0.828 0.000 2.488 96 Q HA 0.000 4.340 4.340 0.000 0.000 0.211 96 Q C 1.493 177.324 176.000 -0.282 0.000 0.967 96 Q CA 0.342 55.755 55.803 -0.649 0.000 0.926 96 Q CB 0.045 28.387 28.738 -0.660 0.000 0.992 96 Q HN 0.430 nan 8.270 nan 0.000 0.506 97 R N 0.116 120.540 120.500 -0.127 0.000 2.280 97 R HA 0.109 4.449 4.340 0.000 0.000 0.195 97 R C 0.384 176.673 176.300 -0.020 0.000 0.935 97 R CA -0.067 56.040 56.100 0.012 0.000 1.033 97 R CB -0.295 30.093 30.300 0.146 0.000 0.964 97 R HN 0.146 nan 8.270 nan 0.000 0.489 98 L N 1.599 122.665 121.223 -0.262 0.000 2.410 98 L HA 0.275 4.615 4.340 0.000 0.000 0.273 98 L C 0.399 177.098 176.870 -0.284 0.000 1.144 98 L CA -0.131 54.340 54.840 -0.616 0.000 0.863 98 L CB 0.792 42.380 42.059 -0.785 0.000 1.140 98 L HN 0.160 nan 8.230 nan 0.000 0.463 99 G N 5.588 114.273 108.800 -0.192 0.000 2.265 99 G HA2 0.084 4.044 3.960 0.000 0.000 0.240 99 G HA3 0.084 4.044 3.960 0.000 0.000 0.240 99 G C 0.938 175.819 174.900 -0.032 0.000 1.270 99 G CA -0.361 44.692 45.100 -0.079 0.000 0.901 99 G HN 0.870 nan 8.290 nan 0.000 0.507 100 L N 1.736 122.960 121.223 0.003 0.000 2.131 100 L HA -0.089 4.251 4.340 0.000 0.000 0.210 100 L C 2.573 179.485 176.870 0.070 0.000 1.092 100 L CA 1.420 56.310 54.840 0.084 0.000 0.759 100 L CB -0.303 41.797 42.059 0.069 0.000 0.903 100 L HN 0.705 nan 8.230 nan 0.000 0.435 101 D N 0.048 120.453 120.400 0.008 0.000 2.117 101 D HA -0.210 4.431 4.640 0.000 0.000 0.198 101 D C 2.077 178.357 176.300 -0.033 0.000 0.982 101 D CA 1.176 55.156 54.000 -0.034 0.000 0.828 101 D CB -0.357 40.415 40.800 -0.047 0.000 0.967 101 D HN 0.216 nan 8.370 nan 0.000 0.464 102 R N -0.455 120.040 120.500 -0.008 0.000 2.073 102 R HA -0.078 4.262 4.340 0.000 0.000 0.234 102 R C 2.371 178.666 176.300 -0.007 0.000 1.134 102 R CA 1.413 57.505 56.100 -0.013 0.000 0.952 102 R CB -0.657 29.635 30.300 -0.014 0.000 0.850 102 R HN 0.402 nan 8.270 nan 0.000 0.433 103 W N 1.718 122.901 121.300 -0.195 0.000 2.333 103 W HA -0.233 4.427 4.660 0.000 0.000 0.316 103 W C 1.475 177.894 176.519 -0.166 0.000 1.215 103 W CA 1.332 58.551 57.345 -0.209 0.000 1.278 103 W CB -0.173 29.190 29.460 -0.161 0.000 1.154 103 W HN 0.089 nan 8.180 nan 0.000 0.486 104 L N 0.763 121.857 121.223 -0.215 0.000 2.083 104 L HA -0.187 4.154 4.340 0.000 0.000 0.209 104 L C 2.828 179.514 176.870 -0.307 0.000 1.083 104 L CA 1.323 55.956 54.840 -0.345 0.000 0.752 104 L CB -1.398 40.550 42.059 -0.186 0.000 0.899 104 L HN 0.013 nan 8.230 nan 0.000 0.433 105 A N 1.029 123.717 122.820 -0.220 0.000 1.898 105 A HA -0.165 4.155 4.320 0.000 0.000 0.216 105 A C 2.202 179.640 177.584 -0.243 0.000 1.181 105 A CA 1.696 53.615 52.037 -0.196 0.000 0.620 105 A CB -0.571 18.353 19.000 -0.126 0.000 0.819 105 A HN 0.439 nan 8.150 nan 0.000 0.442 106 L N -1.870 119.203 121.223 -0.249 0.000 2.156 106 L HA 0.021 4.361 4.340 0.000 0.000 0.208 106 L C 2.018 178.699 176.870 -0.314 0.000 1.095 106 L CA 1.520 56.208 54.840 -0.253 0.000 0.770 106 L CB -1.175 40.745 42.059 -0.232 0.000 0.914 106 L HN 0.013 nan 8.230 nan 0.000 0.439 107 V N 0.934 120.566 119.914 -0.470 0.000 2.358 107 V HA -0.219 3.901 4.120 0.000 0.000 0.246 107 V C 3.069 178.998 176.094 -0.276 0.000 1.047 107 V CA 1.746 63.754 62.300 -0.487 0.000 1.035 107 V CB -1.167 30.162 31.823 -0.823 0.000 0.658 107 V HN 0.634 nan 8.190 nan 0.000 0.452 108 A N 0.006 122.656 122.820 -0.284 0.000 1.902 108 A HA -0.145 4.175 4.320 0.000 0.000 0.217 108 A C 2.437 179.885 177.584 -0.226 0.000 1.181 108 A CA 2.161 54.089 52.037 -0.182 0.000 0.623 108 A CB -0.815 18.083 19.000 -0.171 0.000 0.818 108 A HN 0.569 nan 8.150 nan 0.000 0.443 109 A N -1.244 121.311 122.820 -0.441 0.000 1.865 109 A HA -0.258 4.062 4.320 0.000 0.000 0.217 109 A C 2.198 179.492 177.584 -0.484 0.000 1.191 109 A CA 1.840 53.325 52.037 -0.921 0.000 0.623 109 A CB -1.015 17.337 19.000 -1.081 0.000 0.826 109 A HN 0.749 nan 8.150 nan 0.000 0.444 110 H N -1.563 117.337 119.070 -0.282 0.000 2.389 110 H HA -0.188 4.368 4.556 0.000 0.000 0.299 110 H C 2.070 177.366 175.328 -0.053 0.000 1.081 110 H CA 2.071 58.050 56.048 -0.114 0.000 1.345 110 H CB -0.253 29.463 29.762 -0.076 0.000 1.393 110 H HN 0.745 nan 8.280 nan 0.000 0.520 111 H N 0.570 119.574 119.070 -0.109 0.000 2.352 111 H HA -0.091 4.465 4.556 0.000 0.000 0.299 111 H C 2.405 177.665 175.328 -0.113 0.000 1.097 111 H CA 1.971 57.959 56.048 -0.100 0.000 1.311 111 H CB -0.301 29.406 29.762 -0.092 0.000 1.377 111 H HN 0.288 nan 8.280 nan 0.000 0.504 112 L N -0.855 120.262 121.223 -0.177 0.000 2.095 112 L HA 0.059 4.399 4.340 0.000 0.000 0.204 112 L C 2.749 179.575 176.870 -0.074 0.000 1.080 112 L CA 0.894 55.653 54.840 -0.135 0.000 0.759 112 L CB -0.417 41.677 42.059 0.058 0.000 0.914 112 L HN 0.409 nan 8.230 nan 0.000 0.439 113 A N -1.508 121.295 122.820 -0.027 0.000 1.943 113 A HA -0.039 4.281 4.320 0.000 0.000 0.213 113 A C 1.074 178.565 177.584 -0.156 0.000 1.181 113 A CA 0.258 52.300 52.037 0.007 0.000 0.653 113 A CB 0.132 19.252 19.000 0.199 0.000 0.833 113 A HN 0.243 nan 8.150 nan 0.000 0.451 114 K N -0.622 119.535 120.400 -0.404 0.000 3.071 114 K HA -0.160 4.160 4.320 0.000 0.000 0.265 114 K C -0.463 175.994 176.600 -0.239 0.000 1.060 114 K CA 1.313 57.313 56.287 -0.477 0.000 0.767 114 K CB -1.693 30.666 32.500 -0.234 0.000 1.241 114 K HN 0.745 nan 8.250 nan 0.000 0.486 115 K N -1.354 118.940 120.400 -0.176 0.000 2.533 115 K HA 0.617 4.937 4.320 0.000 0.000 0.284 115 K C -0.738 175.946 176.600 0.140 0.000 1.025 115 K CA -0.417 55.885 56.287 0.025 0.000 0.900 115 K CB 1.573 34.092 32.500 0.032 0.000 1.519 115 K HN 0.099 nan 8.250 nan 0.000 0.432 116 A N 0.775 123.679 122.820 0.140 0.000 2.511 116 A HA 0.323 4.643 4.320 0.000 0.000 0.242 116 A C -0.448 177.240 177.584 0.173 0.000 1.069 116 A CA 0.166 52.297 52.037 0.156 0.000 0.763 116 A CB -0.427 18.632 19.000 0.099 0.000 1.001 116 A HN 0.629 nan 8.150 nan 0.000 0.498 117 C N 1.886 121.302 119.300 0.194 0.000 2.712 117 C HA 0.656 5.116 4.460 0.000 0.000 0.308 117 C C -0.514 174.594 174.990 0.197 0.000 1.201 117 C CA -0.611 58.546 59.018 0.232 0.000 1.554 117 C CB 1.156 29.030 27.740 0.224 0.000 2.117 117 C HN 0.924 nan 8.230 nan 0.000 0.480 118 L N 2.999 124.360 121.223 0.230 0.000 2.325 118 L HA 0.846 5.186 4.340 0.000 0.000 0.281 118 L C -0.945 176.070 176.870 0.242 0.000 1.004 118 L CA -0.010 54.947 54.840 0.194 0.000 0.823 118 L CB 1.347 43.498 42.059 0.155 0.000 1.236 118 L HN 0.542 nan 8.230 nan 0.000 0.415 119 V N 6.909 126.941 119.914 0.196 0.000 2.407 119 V HA 0.516 4.636 4.120 0.000 0.000 0.291 119 V C -0.097 176.103 176.094 0.176 0.000 1.018 119 V CA -0.369 62.039 62.300 0.180 0.000 0.842 119 V CB 1.366 33.227 31.823 0.064 0.000 0.996 119 V HN 0.631 nan 8.190 nan 0.000 0.426 120 I N 3.639 124.318 120.570 0.183 0.000 2.436 120 I HA 0.452 4.622 4.170 0.000 0.000 0.289 120 I C -0.905 175.300 176.117 0.146 0.000 1.010 120 I CA -0.415 60.998 61.300 0.187 0.000 1.098 120 I CB 2.112 40.231 38.000 0.200 0.000 1.266 120 I HN 0.489 nan 8.210 nan 0.000 0.434 121 D N 7.703 128.179 120.400 0.127 0.000 2.392 121 D HA 0.267 4.907 4.640 0.000 0.000 0.228 121 D C -0.817 175.529 176.300 0.076 0.000 1.074 121 D CA -0.368 53.680 54.000 0.079 0.000 0.838 121 D CB 1.270 42.097 40.800 0.046 0.000 1.067 121 D HN 0.198 nan 8.370 nan 0.000 0.511 122 L N 4.569 125.832 121.223 0.066 0.000 2.407 122 L HA 0.505 4.845 4.340 0.000 0.000 0.261 122 L C 1.029 177.917 176.870 0.030 0.000 1.108 122 L CA -0.236 54.637 54.840 0.054 0.000 0.995 122 L CB 0.104 42.201 42.059 0.063 0.000 1.349 122 L HN 0.470 nan 8.230 nan 0.000 0.423 123 G N 0.810 109.621 108.800 0.017 0.000 3.234 123 G HA2 0.307 4.267 3.960 0.000 0.000 0.159 123 G HA3 0.307 4.267 3.960 0.000 0.000 0.159 123 G C 0.766 175.668 174.900 0.003 0.000 1.175 123 G CA 0.194 45.300 45.100 0.010 0.000 0.900 123 G HN 0.277 nan 8.290 nan 0.000 0.621 124 T N 1.009 115.565 114.554 0.002 0.000 2.665 124 T HA 0.147 4.497 4.350 0.000 0.000 0.268 124 T C 1.158 175.852 174.700 -0.010 0.000 1.035 124 T CA 1.736 63.835 62.100 -0.000 0.000 1.151 124 T CB -0.354 68.516 68.868 0.003 0.000 0.862 124 T HN 0.771 nan 8.240 nan 0.000 0.438 125 A N 0.322 123.135 122.820 -0.012 0.000 2.313 125 A HA 0.703 5.023 4.320 0.000 0.000 0.323 125 A C -0.871 176.697 177.584 -0.027 0.000 1.133 125 A CA -0.625 51.398 52.037 -0.024 0.000 0.847 125 A CB 1.479 20.470 19.000 -0.015 0.000 1.308 125 A HN 0.135 nan 8.150 nan 0.000 0.475 126 V N 1.072 120.950 119.914 -0.059 0.000 2.495 126 V HA 0.691 4.811 4.120 0.000 0.000 0.298 126 V C 0.117 176.202 176.094 -0.015 0.000 1.031 126 V CA 0.038 62.306 62.300 -0.054 0.000 0.871 126 V CB 1.644 33.365 31.823 -0.169 0.000 0.988 126 V HN 1.176 nan 8.190 nan 0.000 0.432 127 T N 0.724 115.325 114.554 0.078 0.000 2.900 127 T HA 0.755 5.105 4.350 0.000 0.000 0.295 127 T C -0.663 174.185 174.700 0.247 0.000 1.044 127 T CA -0.755 61.434 62.100 0.148 0.000 0.995 127 T CB 1.894 70.823 68.868 0.101 0.000 1.072 127 T HN 0.639 nan 8.240 nan 0.000 0.473 128 S N 1.195 117.104 115.700 0.349 0.000 2.575 128 S HA 0.570 5.040 4.470 0.000 0.000 0.278 128 S C -2.018 172.794 174.600 0.353 0.000 1.139 128 S CA -0.679 57.747 58.200 0.377 0.000 0.954 128 S CB 1.111 64.609 63.200 0.496 0.000 1.054 128 S HN 0.785 nan 8.310 nan 0.000 0.483 129 D N 2.663 123.225 120.400 0.269 0.000 2.671 129 D HA 0.493 5.133 4.640 0.000 0.000 0.232 129 D C -1.330 175.119 176.300 0.248 0.000 1.114 129 D CA -0.381 53.789 54.000 0.283 0.000 0.858 129 D CB 1.952 42.901 40.800 0.247 0.000 1.544 129 D HN 0.340 nan 8.370 nan 0.000 0.471 130 L N 1.163 122.540 121.223 0.256 0.000 2.346 130 L HA 0.507 4.848 4.340 0.000 0.000 0.276 130 L C -0.431 176.570 176.870 0.218 0.000 1.006 130 L CA -0.821 54.135 54.840 0.194 0.000 0.817 130 L CB 2.026 44.168 42.059 0.139 0.000 1.272 130 L HN 0.110 nan 8.230 nan 0.000 0.421 131 V N 1.916 121.933 119.914 0.171 0.000 2.588 131 V HA 0.791 4.911 4.120 0.000 0.000 0.304 131 V C 0.211 176.371 176.094 0.109 0.000 1.042 131 V CA -0.961 61.424 62.300 0.140 0.000 0.877 131 V CB 1.632 33.517 31.823 0.105 0.000 0.996 131 V HN 0.883 nan 8.190 nan 0.000 0.425 132 A N 3.251 126.108 122.820 0.063 0.000 2.346 132 A HA 0.685 5.006 4.320 0.000 0.000 0.252 132 A C 1.622 179.265 177.584 0.098 0.000 1.089 132 A CA 0.403 52.477 52.037 0.063 0.000 0.797 132 A CB 0.414 19.434 19.000 0.033 0.000 1.047 132 A HN 1.494 nan 8.150 nan 0.000 0.494 133 A N 0.535 123.428 122.820 0.120 0.000 1.986 133 A HA -0.169 4.151 4.320 0.000 0.000 0.220 133 A C 1.348 179.069 177.584 0.228 0.000 1.171 133 A CA 2.123 54.268 52.037 0.180 0.000 0.640 133 A CB -0.686 18.378 19.000 0.106 0.000 0.811 133 A HN 0.904 nan 8.150 nan 0.000 0.451 134 D N -2.190 118.271 120.400 0.102 0.000 2.336 134 D HA 0.283 4.923 4.640 0.000 0.000 0.229 134 D C 1.120 177.391 176.300 -0.049 0.000 1.061 134 D CA 0.851 54.889 54.000 0.064 0.000 0.875 134 D CB -0.672 40.148 40.800 0.034 0.000 0.904 134 D HN 0.810 nan 8.370 nan 0.000 0.525 135 G N -0.660 107.962 108.800 -0.297 0.000 2.176 135 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 135 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 135 G C 0.089 174.821 174.900 -0.280 0.000 0.979 135 G CA 0.123 44.790 45.100 -0.721 0.000 0.641 135 G HN 0.378 nan 8.290 nan 0.000 0.530 136 V N 2.033 121.880 119.914 -0.111 0.000 2.408 136 V HA 0.406 4.526 4.120 0.000 0.000 0.267 136 V C 0.824 176.958 176.094 0.066 0.000 1.047 136 V CA -0.612 61.688 62.300 0.000 0.000 0.937 136 V CB 1.000 32.828 31.823 0.007 0.000 0.999 136 V HN 0.491 nan 8.190 nan 0.000 0.472 137 H N 5.194 124.280 119.070 0.026 0.000 2.975 137 H HA 0.171 4.727 4.556 0.000 0.000 0.303 137 H C 0.639 176.002 175.328 0.059 0.000 1.023 137 H CA -0.047 56.041 56.048 0.066 0.000 1.473 137 H CB 0.636 30.494 29.762 0.159 0.000 1.498 137 H HN 0.584 nan 8.280 nan 0.000 0.549 138 L N 4.261 125.405 121.223 -0.133 0.000 2.240 138 L HA 0.212 4.553 4.340 0.000 0.000 0.211 138 L C 1.389 178.034 176.870 -0.376 0.000 1.106 138 L CA 0.763 55.490 54.840 -0.189 0.000 0.793 138 L CB -0.447 41.571 42.059 -0.068 0.000 0.927 138 L HN 0.941 nan 8.230 nan 0.000 0.446 139 G N -1.263 107.088 108.800 -0.748 0.000 2.315 139 G HA2 0.324 4.284 3.960 0.000 0.000 0.296 139 G HA3 0.324 4.284 3.960 0.000 0.000 0.296 139 G C -0.805 173.986 174.900 -0.181 0.000 1.289 139 G CA -0.523 44.258 45.100 -0.532 0.000 0.996 139 G HN 0.357 nan 8.290 nan 0.000 0.487 140 G N -2.220 106.505 108.800 -0.125 0.000 2.561 140 G HA2 0.782 4.742 3.960 0.000 0.000 0.310 140 G HA3 0.782 4.742 3.960 0.000 0.000 0.310 140 G C -1.970 172.689 174.900 -0.401 0.000 1.292 140 G CA -0.362 44.654 45.100 -0.140 0.000 0.811 140 G HN 1.160 nan 8.290 nan 0.000 0.482 141 Y N -1.291 119.148 120.300 0.231 0.000 2.581 141 Y HA 0.774 5.324 4.550 0.000 0.000 0.345 141 Y C -0.040 175.964 175.900 0.173 0.000 1.036 141 Y CA -0.902 57.332 58.100 0.224 0.000 1.042 141 Y CB 2.505 41.165 38.460 0.332 0.000 1.289 141 Y HN 0.394 nan 8.280 nan 0.000 0.471 142 I N 2.001 122.731 120.570 0.267 0.000 2.533 142 I HA 0.610 4.780 4.170 0.000 0.000 0.290 142 I C -1.187 174.933 176.117 0.005 0.000 1.056 142 I CA -0.354 61.012 61.300 0.111 0.000 1.057 142 I CB 1.627 39.682 38.000 0.093 0.000 1.240 142 I HN 0.599 nan 8.210 nan 0.000 0.423 143 C N 4.973 124.201 119.300 -0.119 0.000 3.291 143 C HA 0.595 5.055 4.460 0.000 0.000 0.316 143 C C -2.604 172.293 174.990 -0.155 0.000 1.391 143 C CA -1.197 57.697 59.018 -0.206 0.000 1.394 143 C CB 2.544 29.978 27.740 -0.510 0.000 1.744 143 C HN 0.445 nan 8.230 nan 0.000 0.461 144 P HA 0.382 nan 4.420 nan 0.000 0.277 144 P C -0.326 176.917 177.300 -0.095 0.000 1.240 144 P CA 0.556 63.606 63.100 -0.083 0.000 0.798 144 P CB 0.850 32.514 31.700 -0.060 0.000 0.979 151 S N 1.891 117.584 115.700 -0.012 0.000 2.356 151 S HA -0.212 4.258 4.470 0.000 0.000 0.223 151 S C 1.894 176.496 174.600 0.003 0.000 1.032 151 S CA 2.147 60.340 58.200 -0.012 0.000 1.005 151 S CB 0.008 63.203 63.200 -0.010 0.000 0.867 151 S HN 0.446 nan 8.310 nan 0.000 0.449 152 Q N 0.058 119.862 119.800 0.006 0.000 2.167 152 Q HA -0.009 4.332 4.340 0.000 0.000 0.202 152 Q C 2.188 178.214 176.000 0.044 0.000 0.970 152 Q CA 1.253 57.065 55.803 0.016 0.000 0.855 152 Q CB -0.477 28.258 28.738 -0.005 0.000 0.911 152 Q HN 0.507 nan 8.270 nan 0.000 0.438 153 L N 0.435 121.683 121.223 0.041 0.000 2.109 153 L HA -0.051 4.289 4.340 0.000 0.000 0.207 153 L C 2.925 179.854 176.870 0.099 0.000 1.086 153 L CA 1.110 56.001 54.840 0.084 0.000 0.760 153 L CB -0.393 41.709 42.059 0.071 0.000 0.910 153 L HN 0.243 nan 8.230 nan 0.000 0.437 154 R N -0.204 120.321 120.500 0.041 0.000 2.081 154 R HA -0.157 4.183 4.340 0.000 0.000 0.235 154 R C 2.125 178.441 176.300 0.026 0.000 1.131 154 R CA 2.007 58.113 56.100 0.010 0.000 0.960 154 R CB -0.210 30.069 30.300 -0.037 0.000 0.856 154 R HN 0.229 nan 8.270 nan 0.000 0.436 155 T N -0.512 114.066 114.554 0.040 0.000 2.904 155 T HA -0.133 4.217 4.350 0.000 0.000 0.267 155 T C 1.376 176.119 174.700 0.072 0.000 1.059 155 T CA 1.515 63.640 62.100 0.042 0.000 1.137 155 T CB -0.328 68.563 68.868 0.039 0.000 0.879 155 T HN 0.470 nan 8.240 nan 0.000 0.467 156 H N 0.923 119.993 119.070 0.000 0.000 2.357 156 H HA 0.094 4.650 4.556 0.000 0.000 0.301 156 H C 0.801 176.133 175.328 0.007 0.000 1.082 156 H CA 1.462 57.513 56.048 0.005 0.000 1.342 156 H CB 0.080 29.847 29.762 0.008 0.000 1.389 156 H HN 0.261 nan 8.280 nan 0.000 0.511 157 T N -0.966 113.555 114.554 -0.055 0.000 2.993 157 T HA 0.295 4.645 4.350 0.000 0.000 0.312 157 T C 0.184 174.867 174.700 -0.028 0.000 1.115 157 T CA -0.788 61.247 62.100 -0.108 0.000 1.027 157 T CB 1.096 69.901 68.868 -0.105 0.000 1.116 157 T HN 0.365 nan 8.240 nan 0.000 0.464 158 R N 1.956 122.435 120.500 -0.034 0.000 2.316 158 R HA 0.098 4.438 4.340 0.000 0.000 0.202 158 R C 1.937 178.240 176.300 0.004 0.000 1.029 158 R CA 0.272 56.364 56.100 -0.014 0.000 1.018 158 R CB 0.079 30.369 30.300 -0.017 0.000 0.888 158 R HN 0.406 nan 8.270 nan 0.000 0.471 159 R N 0.634 121.139 120.500 0.009 0.000 2.189 159 R HA 0.061 4.401 4.340 0.000 0.000 0.218 159 R C 0.702 177.041 176.300 0.065 0.000 1.074 159 R CA 0.705 56.824 56.100 0.031 0.000 0.991 159 R CB 0.008 30.324 30.300 0.026 0.000 0.883 159 R HN 0.210 nan 8.270 nan 0.000 0.457 160 I N 2.811 123.424 120.570 0.072 0.000 2.310 160 I HA 0.179 4.349 4.170 0.000 0.000 0.287 160 I C -0.224 175.931 176.117 0.063 0.000 1.073 160 I CA -0.201 61.173 61.300 0.124 0.000 1.216 160 I CB 0.424 38.504 38.000 0.132 0.000 1.415 160 I HN -0.257 nan 8.210 nan 0.000 0.480 161 R N 6.591 127.158 120.500 0.111 0.000 2.515 161 R HA 0.518 4.859 4.340 0.000 0.000 0.278 161 R C -1.592 174.785 176.300 0.128 0.000 1.107 161 R CA -0.850 55.245 56.100 -0.008 0.000 0.945 161 R CB 2.208 32.510 30.300 0.003 0.000 1.219 161 R HN 0.570 nan 8.270 nan 0.000 0.434 162 Y N -1.777 118.528 120.300 0.010 0.000 2.677 162 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 162 Y C -0.834 175.071 175.900 0.009 0.000 1.196 162 Y CA -1.430 56.675 58.100 0.009 0.000 1.059 162 Y CB 0.777 39.242 38.460 0.009 0.000 1.315 162 Y HN 0.236 nan 8.280 nan 0.000 0.455 163 D N 0.945 121.460 120.400 0.193 0.000 2.371 163 D HA 0.096 4.736 4.640 0.000 0.000 0.242 163 D C 0.176 176.565 176.300 0.149 0.000 1.218 163 D CA -0.004 54.061 54.000 0.108 0.000 0.945 163 D CB 0.820 41.671 40.800 0.085 0.000 1.137 163 D HN 0.690 nan 8.370 nan 0.000 0.464 164 D N 0.044 120.493 120.400 0.081 0.000 2.149 164 D HA -0.063 4.577 4.640 0.000 0.000 0.201 164 D C 1.809 178.161 176.300 0.086 0.000 0.972 164 D CA 1.087 55.136 54.000 0.082 0.000 0.835 164 D CB -0.195 40.632 40.800 0.044 0.000 0.966 164 D HN 0.393 nan 8.370 nan 0.000 0.476 165 A N 0.807 123.668 122.820 0.069 0.000 1.877 165 A HA -0.234 4.086 4.320 0.000 0.000 0.216 165 A C 2.123 179.740 177.584 0.055 0.000 1.186 165 A CA 1.725 53.793 52.037 0.052 0.000 0.620 165 A CB -0.619 18.405 19.000 0.040 0.000 0.822 165 A HN 0.228 nan 8.150 nan 0.000 0.443 166 E N -0.441 119.805 120.200 0.076 0.000 2.110 166 E HA -0.105 4.245 4.350 0.000 0.000 0.193 166 E C 2.204 178.825 176.600 0.035 0.000 0.988 166 E CA 0.879 57.308 56.400 0.048 0.000 0.804 166 E CB -0.220 29.518 29.700 0.064 0.000 0.745 166 E HN 0.565 nan 8.360 nan 0.000 0.458 167 A N 1.265 124.171 122.820 0.144 0.000 1.877 167 A HA -0.191 4.129 4.320 0.000 0.000 0.216 167 A C 2.122 179.750 177.584 0.073 0.000 1.186 167 A CA 1.426 53.559 52.037 0.161 0.000 0.620 167 A CB -0.432 18.755 19.000 0.311 0.000 0.822 167 A HN 0.150 nan 8.150 nan 0.000 0.443 168 R N -0.842 119.696 120.500 0.064 0.000 2.081 168 R HA -0.070 4.270 4.340 0.000 0.000 0.235 168 R C 2.458 178.770 176.300 0.019 0.000 1.131 168 R CA 1.433 57.556 56.100 0.039 0.000 0.960 168 R CB -0.300 30.021 30.300 0.035 0.000 0.856 168 R HN 0.478 nan 8.270 nan 0.000 0.436 169 R N 0.234 120.742 120.500 0.012 0.000 2.096 169 R HA -0.059 4.281 4.340 0.000 0.000 0.235 169 R C 2.274 178.566 176.300 -0.014 0.000 1.127 169 R CA 1.215 57.314 56.100 -0.001 0.000 0.968 169 R CB -0.302 29.995 30.300 -0.004 0.000 0.861 169 R HN 0.200 nan 8.270 nan 0.000 0.440 170 A N 1.119 123.923 122.820 -0.027 0.000 1.972 170 A HA -0.101 4.219 4.320 0.000 0.000 0.219 170 A C 1.951 179.519 177.584 -0.026 0.000 1.169 170 A CA 1.060 53.069 52.037 -0.047 0.000 0.635 170 A CB -0.373 18.571 19.000 -0.093 0.000 0.810 170 A HN 0.203 nan 8.150 nan 0.000 0.446 171 L N -0.700 120.518 121.223 -0.008 0.000 2.610 171 L HA 0.023 4.363 4.340 0.000 0.000 0.232 171 L C 2.414 179.283 176.870 -0.002 0.000 1.149 171 L CA 0.343 55.182 54.840 -0.001 0.000 0.872 171 L CB -0.278 41.788 42.059 0.011 0.000 0.992 171 L HN 0.423 nan 8.230 nan 0.000 0.447 172 A N -1.061 121.756 122.820 -0.006 0.000 2.209 172 A HA 0.053 4.373 4.320 0.000 0.000 0.212 172 A C 1.031 178.611 177.584 -0.007 0.000 1.158 172 A CA 0.753 52.788 52.037 -0.005 0.000 0.742 172 A CB -0.030 18.967 19.000 -0.006 0.000 0.790 172 A HN 0.332 nan 8.150 nan 0.000 0.472 173 S N -1.986 113.709 115.700 -0.009 0.000 2.547 173 S HA 0.545 5.015 4.470 0.000 0.000 0.270 173 S C -0.389 174.205 174.600 -0.010 0.000 1.150 173 S CA -0.598 57.596 58.200 -0.009 0.000 0.850 173 S CB 0.689 63.882 63.200 -0.012 0.000 1.118 173 S HN 0.172 nan 8.310 nan 0.000 0.461 174 L N 2.612 123.830 121.223 -0.007 0.000 2.769 174 L HA 0.302 4.642 4.340 0.000 0.000 0.240 174 L C 0.690 177.556 176.870 -0.007 0.000 1.163 174 L CA -0.228 54.609 54.840 -0.006 0.000 0.962 174 L CB 0.218 42.276 42.059 -0.003 0.000 1.258 174 L HN 0.599 nan 8.230 nan 0.000 0.513 175 Q N 0.945 120.740 119.800 -0.009 0.000 2.492 175 Q HA 0.191 4.531 4.340 0.000 0.000 0.238 175 Q C -2.038 173.956 176.000 -0.011 0.000 1.045 175 Q CA -1.553 54.244 55.803 -0.009 0.000 0.934 175 Q CB -0.209 28.524 28.738 -0.010 0.000 1.276 175 Q HN -0.046 nan 8.270 nan 0.000 0.521 176 P HA -0.042 nan 4.420 nan 0.000 0.264 176 P C -0.283 177.007 177.300 -0.016 0.000 1.183 176 P CA 0.416 63.509 63.100 -0.011 0.000 0.763 176 P CB 0.283 31.978 31.700 -0.008 0.000 0.807 177 G N 2.275 111.063 108.800 -0.021 0.000 2.432 177 G HA2 0.154 4.114 3.960 0.000 0.000 0.257 177 G HA3 0.154 4.114 3.960 0.000 0.000 0.257 177 G C -0.013 174.870 174.900 -0.028 0.000 1.238 177 G CA -0.376 44.705 45.100 -0.031 0.000 0.838 177 G HN 0.506 nan 8.290 nan 0.000 0.547 178 Q N -0.181 119.599 119.800 -0.032 0.000 2.155 178 Q HA 0.486 4.827 4.340 0.000 0.000 0.220 178 Q C 0.219 176.200 176.000 -0.032 0.000 0.819 178 Q CA -0.088 55.699 55.803 -0.026 0.000 1.032 178 Q CB 1.176 29.901 28.738 -0.021 0.000 1.151 178 Q HN 0.632 nan 8.270 nan 0.000 0.487 179 A N -0.824 121.968 122.820 -0.047 0.000 2.604 179 A HA 0.430 4.750 4.320 0.000 0.000 0.295 179 A C 0.512 178.046 177.584 -0.084 0.000 1.067 179 A CA -0.548 51.454 52.037 -0.058 0.000 0.683 179 A CB 0.951 19.910 19.000 -0.069 0.000 1.281 179 A HN 0.015 nan 8.150 nan 0.000 0.407 180 T N 1.270 115.778 114.554 -0.076 0.000 2.665 180 T HA -0.184 4.166 4.350 0.000 0.000 0.268 180 T C 2.235 176.793 174.700 -0.237 0.000 1.035 180 T CA 2.749 64.801 62.100 -0.080 0.000 1.151 180 T CB -0.449 68.419 68.868 0.001 0.000 0.862 180 T HN 1.199 nan 8.240 nan 0.000 0.438 181 A N 1.489 124.024 122.820 -0.474 0.000 1.908 181 A HA -0.191 4.129 4.320 0.000 0.000 0.218 181 A C 2.228 179.529 177.584 -0.472 0.000 1.181 181 A CA 1.873 53.324 52.037 -0.978 0.000 0.627 181 A CB -0.569 17.895 19.000 -0.892 0.000 0.818 181 A HN 0.630 nan 8.150 nan 0.000 0.445 182 E N -0.388 119.658 120.200 -0.256 0.000 2.072 182 E HA -0.050 4.300 4.350 0.000 0.000 0.191 182 E C 2.375 178.917 176.600 -0.096 0.000 0.985 182 E CA 0.832 57.147 56.400 -0.141 0.000 0.801 182 E CB -0.298 29.345 29.700 -0.094 0.000 0.750 182 E HN 0.613 nan 8.360 nan 0.000 0.452 183 A N 1.072 123.842 122.820 -0.084 0.000 1.877 183 A HA -0.155 4.165 4.320 0.000 0.000 0.216 183 A C 2.510 180.082 177.584 -0.019 0.000 1.186 183 A CA 1.339 53.353 52.037 -0.039 0.000 0.620 183 A CB -0.675 18.311 19.000 -0.024 0.000 0.822 183 A HN 0.108 nan 8.150 nan 0.000 0.443 184 V N 0.081 119.982 119.914 -0.021 0.000 2.283 184 V HA -0.167 3.954 4.120 0.000 0.000 0.243 184 V C 2.561 178.685 176.094 0.050 0.000 1.039 184 V CA 1.960 64.288 62.300 0.046 0.000 1.016 184 V CB -0.764 31.150 31.823 0.153 0.000 0.650 184 V HN 0.496 nan 8.190 nan 0.000 0.449 185 E N 0.454 120.667 120.200 0.022 0.000 2.077 185 E HA -0.190 4.161 4.350 0.000 0.000 0.193 185 E C 2.386 178.997 176.600 0.019 0.000 0.989 185 E CA 1.253 57.677 56.400 0.040 0.000 0.800 185 E CB -0.282 29.429 29.700 0.018 0.000 0.746 185 E HN 0.564 nan 8.360 nan 0.000 0.452 186 R N -0.096 120.402 120.500 -0.004 0.000 2.090 186 R HA -0.012 4.328 4.340 0.000 0.000 0.228 186 R C 2.486 178.791 176.300 0.008 0.000 1.110 186 R CA 1.020 57.119 56.100 -0.001 0.000 0.973 186 R CB -0.435 29.858 30.300 -0.013 0.000 0.869 186 R HN 0.173 nan 8.270 nan 0.000 0.440 187 G N 0.611 109.417 108.800 0.009 0.000 2.421 187 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 187 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 187 G C 1.446 176.358 174.900 0.020 0.000 1.171 187 G CA 0.859 45.968 45.100 0.014 0.000 0.775 187 G HN 0.326 nan 8.290 nan 0.000 0.543 188 C N -0.186 119.129 119.300 0.026 0.000 2.425 188 C HA 0.053 4.513 4.460 0.000 0.000 0.277 188 C C 2.678 177.683 174.990 0.026 0.000 1.280 188 C CA 0.654 59.688 59.018 0.026 0.000 1.744 188 C CB -0.843 26.918 27.740 0.035 0.000 1.989 188 C HN 0.435 nan 8.230 nan 0.000 0.491 189 L N 0.366 121.605 121.223 0.027 0.000 2.109 189 L HA 0.133 4.473 4.340 0.000 0.000 0.207 189 L C 1.239 178.127 176.870 0.030 0.000 1.086 189 L CA 1.475 56.331 54.840 0.028 0.000 0.760 189 L CB -0.707 41.366 42.059 0.023 0.000 0.910 189 L HN 0.237 nan 8.230 nan 0.000 0.437 193 R N 0.181 120.732 120.500 0.085 0.000 2.096 193 R HA 0.051 4.391 4.340 0.000 0.000 0.235 193 R C 1.842 178.180 176.300 0.064 0.000 1.127 193 R CA 1.473 57.611 56.100 0.065 0.000 0.968 193 R CB -0.558 29.762 30.300 0.034 0.000 0.861 193 R HN 0.552 nan 8.270 nan 0.000 0.440 194 G N 0.391 109.236 108.800 0.075 0.000 2.408 194 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 194 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 194 G C 1.239 176.184 174.900 0.075 0.000 1.150 194 G CA 0.193 45.330 45.100 0.061 0.000 0.776 194 G HN 0.289 nan 8.290 nan 0.000 0.542 195 F N 1.251 121.192 119.950 -0.014 0.000 2.134 195 F HA -0.092 4.435 4.527 0.000 0.000 0.299 195 F C 2.623 178.411 175.800 -0.019 0.000 1.097 195 F CA 1.338 59.320 58.000 -0.030 0.000 1.264 195 F CB -0.072 38.913 39.000 -0.025 0.000 1.001 195 F HN -0.001 nan 8.300 nan 0.000 0.479 196 V N 1.140 121.059 119.914 0.009 0.000 2.332 196 V HA -0.303 3.817 4.120 0.000 0.000 0.248 196 V C 2.453 178.493 176.094 -0.090 0.000 1.055 196 V CA 2.242 64.506 62.300 -0.060 0.000 1.038 196 V CB -0.699 31.155 31.823 0.051 0.000 0.651 196 V HN 0.312 nan 8.190 nan 0.000 0.450 197 R N -0.445 120.024 120.500 -0.052 0.000 2.092 197 R HA -0.103 4.237 4.340 0.000 0.000 0.231 197 R C 2.317 178.597 176.300 -0.033 0.000 1.119 197 R CA 1.054 57.147 56.100 -0.011 0.000 0.970 197 R CB -0.253 30.042 30.300 -0.008 0.000 0.864 197 R HN 0.512 nan 8.270 nan 0.000 0.440 198 E N 0.674 120.788 120.200 -0.142 0.000 2.110 198 E HA -0.169 4.181 4.350 0.000 0.000 0.193 198 E C 2.065 178.504 176.600 -0.268 0.000 0.988 198 E CA 0.996 57.278 56.400 -0.195 0.000 0.804 198 E CB 0.040 29.587 29.700 -0.255 0.000 0.745 198 E HN 0.295 nan 8.360 nan 0.000 0.458 199 Q N -0.207 119.351 119.800 -0.405 0.000 2.079 199 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 199 Q C 2.088 178.024 176.000 -0.107 0.000 0.974 199 Q CA 1.023 56.623 55.803 -0.339 0.000 0.840 199 Q CB -0.629 27.856 28.738 -0.421 0.000 0.898 199 Q HN 0.449 nan 8.270 nan 0.000 0.430 200 Y N 1.094 121.310 120.300 -0.141 0.000 2.224 200 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 200 Y C 1.157 177.024 175.900 -0.056 0.000 1.146 200 Y CA 0.702 58.760 58.100 -0.071 0.000 1.182 200 Y CB -0.087 38.339 38.460 -0.058 0.000 0.983 200 Y HN 0.080 nan 8.280 nan 0.000 0.524 204 C N 0.680 119.804 119.300 -0.293 0.000 2.413 204 C HA -0.035 4.425 4.460 0.000 0.000 0.277 204 C C 2.550 177.458 174.990 -0.136 0.000 1.265 204 C CA 1.899 60.756 59.018 -0.269 0.000 1.752 204 C CB -0.709 26.804 27.740 -0.379 0.000 1.998 204 C HN 0.788 nan 8.230 nan 0.000 0.489 205 E N 0.689 120.823 120.200 -0.109 0.000 2.046 205 E HA -0.075 4.275 4.350 0.000 0.000 0.190 205 E C 1.937 178.515 176.600 -0.036 0.000 0.982 205 E CA 1.236 57.600 56.400 -0.059 0.000 0.800 205 E CB -0.212 29.461 29.700 -0.045 0.000 0.756 205 E HN 0.587 nan 8.360 nan 0.000 0.449 206 L N -0.453 120.753 121.223 -0.029 0.000 2.307 206 L HA 0.116 4.457 4.340 0.000 0.000 0.211 206 L C 1.799 178.667 176.870 -0.004 0.000 1.099 206 L CA 0.379 55.214 54.840 -0.008 0.000 0.816 206 L CB 0.058 42.122 42.059 0.008 0.000 0.952 206 L HN 0.149 nan 8.230 nan 0.000 0.455 207 L N -0.941 120.274 121.223 -0.012 0.000 2.701 207 L HA 0.437 4.777 4.340 0.000 0.000 0.238 207 L C 0.686 177.551 176.870 -0.008 0.000 1.106 207 L CA 0.101 54.943 54.840 0.003 0.000 0.898 207 L CB 0.325 42.396 42.059 0.020 0.000 1.188 207 L HN 0.268 nan 8.230 nan 0.000 0.508 208 G N 0.625 109.404 108.800 -0.034 0.000 2.675 208 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 208 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 208 G C -2.545 172.321 174.900 -0.056 0.000 1.215 208 G CA -0.819 44.261 45.100 -0.034 0.000 0.777 208 G HN -0.106 nan 8.290 nan 0.000 0.638 209 P HA 0.026 nan 4.420 nan 0.000 0.225 209 P C 1.029 178.326 177.300 -0.005 0.000 1.148 209 P CA 1.767 64.837 63.100 -0.050 0.000 0.779 209 P CB 0.016 31.707 31.700 -0.015 0.000 0.780 210 D N -1.690 118.711 120.400 0.002 0.000 2.358 210 D HA -0.005 4.635 4.640 0.000 0.000 0.224 210 D C 0.228 176.543 176.300 0.025 0.000 1.123 210 D CA -0.491 53.520 54.000 0.018 0.000 0.833 210 D CB -1.541 39.268 40.800 0.014 0.000 0.946 210 D HN 0.185 nan 8.370 nan 0.000 0.505 211 C N -0.182 119.132 119.300 0.023 0.000 2.657 211 C HA 0.436 4.896 4.460 0.000 0.000 0.404 211 C C 0.570 175.599 174.990 0.065 0.000 1.291 211 C CA -1.115 57.932 59.018 0.048 0.000 2.218 211 C CB 0.826 28.592 27.740 0.042 0.000 2.687 211 C HN 0.163 nan 8.230 nan 0.000 0.634 212 E N 1.351 121.608 120.200 0.096 0.000 2.331 212 E HA 0.490 4.840 4.350 0.000 0.000 0.272 212 E C -0.363 176.306 176.600 0.115 0.000 1.036 212 E CA -0.007 56.432 56.400 0.066 0.000 0.864 212 E CB 1.230 31.000 29.700 0.116 0.000 1.035 212 E HN 0.678 nan 8.360 nan 0.000 0.408 213 I N 3.094 123.656 120.570 -0.013 0.000 2.406 213 I HA 0.310 4.480 4.170 0.000 0.000 0.290 213 I C -0.529 175.539 176.117 -0.082 0.000 0.999 213 I CA -0.621 60.719 61.300 0.066 0.000 1.124 213 I CB 0.795 38.844 38.000 0.081 0.000 1.289 213 I HN 0.251 nan 8.210 nan 0.000 0.441 214 F N 6.421 126.402 119.950 0.052 0.000 2.482 214 F HA 0.590 5.117 4.527 0.000 0.000 0.331 214 F C -0.265 175.562 175.800 0.045 0.000 1.115 214 F CA -0.625 57.399 58.000 0.040 0.000 0.955 214 F CB 1.596 40.616 39.000 0.033 0.000 1.136 214 F HN 0.108 nan 8.300 nan 0.000 0.452 215 L N 2.762 124.093 121.223 0.179 0.000 2.365 215 L HA 0.720 5.060 4.340 0.000 0.000 0.273 215 L C -0.133 176.806 176.870 0.115 0.000 1.000 215 L CA -0.451 54.466 54.840 0.129 0.000 0.819 215 L CB 2.346 44.451 42.059 0.076 0.000 1.284 215 L HN 0.617 nan 8.230 nan 0.000 0.418 216 T N 0.735 115.346 114.554 0.095 0.000 2.778 216 T HA 0.834 5.184 4.350 0.000 0.000 0.293 216 T C -0.701 174.027 174.700 0.048 0.000 1.144 216 T CA 0.241 62.381 62.100 0.066 0.000 1.010 216 T CB 1.914 70.814 68.868 0.053 0.000 1.325 216 T HN 1.098 nan 8.240 nan 0.000 0.515 217 G N -0.487 108.330 108.800 0.029 0.000 2.675 217 G HA2 0.204 4.164 3.960 0.000 0.000 0.686 217 G HA3 0.204 4.164 3.960 0.000 0.000 0.686 217 G C 0.792 175.706 174.900 0.023 0.000 1.215 217 G CA 0.017 45.130 45.100 0.022 0.000 0.777 217 G HN 1.345 nan 8.290 nan 0.000 0.638 218 G N -0.659 108.152 108.800 0.018 0.000 2.470 218 G HA2 0.034 3.994 3.960 0.000 0.000 0.220 218 G HA3 0.034 3.994 3.960 0.000 0.000 0.220 218 G C 0.919 175.831 174.900 0.020 0.000 1.121 218 G CA 1.660 46.770 45.100 0.017 0.000 0.766 218 G HN 0.698 nan 8.290 nan 0.000 0.553 219 D N 0.124 120.539 120.400 0.024 0.000 2.342 219 D HA 0.313 4.953 4.640 0.000 0.000 0.221 219 D C 2.288 178.608 176.300 0.033 0.000 1.101 219 D CA 0.445 54.461 54.000 0.027 0.000 0.837 219 D CB 0.382 41.198 40.800 0.027 0.000 0.938 219 D HN 0.252 nan 8.370 nan 0.000 0.508 220 A N 0.601 123.442 122.820 0.034 0.000 2.019 220 A HA -0.210 4.110 4.320 0.000 0.000 0.219 220 A C 2.079 179.679 177.584 0.026 0.000 1.164 220 A CA 1.354 53.414 52.037 0.038 0.000 0.644 220 A CB -0.227 18.797 19.000 0.040 0.000 0.805 220 A HN 0.130 nan 8.150 nan 0.000 0.449 221 E N 0.358 120.570 120.200 0.020 0.000 2.153 221 E HA -0.134 4.216 4.350 0.000 0.000 0.194 221 E C 1.650 178.257 176.600 0.013 0.000 0.988 221 E CA 1.148 57.556 56.400 0.013 0.000 0.811 221 E CB -0.409 29.297 29.700 0.011 0.000 0.746 221 E HN 0.639 nan 8.360 nan 0.000 0.466 222 L N -0.278 120.957 121.223 0.019 0.000 2.376 222 L HA -0.042 4.298 4.340 0.000 0.000 0.219 222 L C 1.831 178.712 176.870 0.019 0.000 1.133 222 L CA 0.893 55.745 54.840 0.019 0.000 0.816 222 L CB -0.069 42.005 42.059 0.025 0.000 0.933 222 L HN 0.227 nan 8.230 nan 0.000 0.449 223 V N -3.956 115.971 119.914 0.022 0.000 3.451 223 V HA 0.085 4.205 4.120 0.000 0.000 0.288 223 V C 2.174 178.269 176.094 0.003 0.000 1.502 223 V CA -0.089 62.223 62.300 0.019 0.000 1.026 223 V CB 0.000 31.848 31.823 0.042 0.000 0.840 223 V HN 0.391 nan 8.190 nan 0.000 0.437 224 R N 2.447 122.948 120.500 0.001 0.000 2.193 224 R HA -0.155 4.185 4.340 0.000 0.000 0.229 224 R C 1.609 177.892 176.300 -0.030 0.000 1.110 224 R CA 1.918 58.011 56.100 -0.012 0.000 0.988 224 R CB -1.024 29.271 30.300 -0.008 0.000 0.871 224 R HN 0.708 nan 8.270 nan 0.000 0.458 225 D N 1.475 121.858 120.400 -0.027 0.000 2.264 225 D HA -0.188 4.452 4.640 0.000 0.000 0.208 225 D C 0.943 177.209 176.300 -0.056 0.000 0.966 225 D CA 0.950 54.928 54.000 -0.037 0.000 0.864 225 D CB -0.143 40.640 40.800 -0.027 0.000 0.933 225 D HN 0.550 nan 8.370 nan 0.000 0.499 226 E N -0.050 120.113 120.200 -0.061 0.000 2.274 226 E HA 0.078 4.428 4.350 0.000 0.000 0.194 226 E C 0.494 176.999 176.600 -0.158 0.000 0.996 226 E CA 0.375 56.717 56.400 -0.096 0.000 0.840 226 E CB 0.280 29.933 29.700 -0.078 0.000 0.772 226 E HN 0.351 nan 8.360 nan 0.000 0.491 227 L N 0.217 121.364 121.223 -0.127 0.000 2.488 227 L HA 0.370 4.710 4.340 0.000 0.000 0.250 227 L C 0.856 177.668 176.870 -0.097 0.000 1.280 227 L CA -0.505 54.245 54.840 -0.151 0.000 0.929 227 L CB 1.268 43.259 42.059 -0.112 0.000 1.200 227 L HN -0.037 nan 8.230 nan 0.000 0.495 228 A N 1.452 124.215 122.820 -0.095 0.000 1.958 228 A HA -0.171 4.149 4.320 0.000 0.000 0.221 228 A C 1.987 179.534 177.584 -0.061 0.000 1.178 228 A CA 2.234 54.230 52.037 -0.068 0.000 0.642 228 A CB -0.477 18.486 19.000 -0.062 0.000 0.816 228 A HN 0.734 nan 8.150 nan 0.000 0.453 229 G N -1.262 107.500 108.800 -0.063 0.000 3.088 229 G HA2 0.427 4.387 3.960 0.000 0.000 0.212 229 G HA3 0.427 4.387 3.960 0.000 0.000 0.212 229 G C 0.545 175.398 174.900 -0.078 0.000 1.173 229 G CA 0.556 45.621 45.100 -0.059 0.000 0.779 229 G HN 0.804 nan 8.290 nan 0.000 0.540 230 A N 0.509 123.283 122.820 -0.076 0.000 2.425 230 A HA 0.589 4.909 4.320 0.000 0.000 0.242 230 A C 0.383 177.886 177.584 -0.135 0.000 1.077 230 A CA -0.341 51.639 52.037 -0.095 0.000 0.781 230 A CB 0.321 19.291 19.000 -0.049 0.000 1.020 230 A HN 0.392 nan 8.150 nan 0.000 0.494 231 R N 1.474 121.834 120.500 -0.234 0.000 2.204 231 R HA 0.412 4.752 4.340 0.000 0.000 0.341 231 R C -0.887 175.348 176.300 -0.107 0.000 1.035 231 R CA -0.358 55.594 56.100 -0.247 0.000 0.887 231 R CB 0.518 30.494 30.300 -0.539 0.000 1.114 231 R HN 0.594 nan 8.270 nan 0.000 0.473 235 D N 0.166 120.632 120.400 0.109 0.000 2.525 235 D HA 0.137 4.777 4.640 0.000 0.000 0.229 235 D C 1.375 177.748 176.300 0.123 0.000 1.202 235 D CA -0.153 53.966 54.000 0.199 0.000 0.828 235 D CB 0.468 41.443 40.800 0.291 0.000 1.008 235 D HN 0.027 nan 8.370 nan 0.000 0.493 236 L N 0.560 121.811 121.223 0.047 0.000 2.043 236 L HA -0.164 4.176 4.340 0.000 0.000 0.212 236 L C 2.063 178.891 176.870 -0.069 0.000 1.075 236 L CA 1.578 56.423 54.840 0.009 0.000 0.752 236 L CB -0.570 41.495 42.059 0.010 0.000 0.891 236 L HN 0.070 nan 8.230 nan 0.000 0.432 237 V N -0.921 118.893 119.914 -0.167 0.000 2.490 237 V HA -0.292 3.828 4.120 0.000 0.000 0.250 237 V C 2.303 178.253 176.094 -0.241 0.000 1.061 237 V CA 1.875 64.017 62.300 -0.262 0.000 1.064 237 V CB -0.518 31.074 31.823 -0.386 0.000 0.670 237 V HN 0.455 nan 8.190 nan 0.000 0.461 238 F N -0.393 119.538 119.950 -0.033 0.000 2.293 238 F HA -0.035 4.492 4.527 0.000 0.000 0.300 238 F C 2.261 178.036 175.800 -0.043 0.000 1.086 238 F CA 1.398 59.379 58.000 -0.031 0.000 1.375 238 F CB -0.844 38.143 39.000 -0.021 0.000 1.045 238 F HN 0.031 nan 8.300 nan 0.000 0.516 239 V N -0.312 119.668 119.914 0.109 0.000 2.358 239 V HA -0.194 3.927 4.120 0.000 0.000 0.246 239 V C 2.643 178.714 176.094 -0.039 0.000 1.047 239 V CA 1.982 64.307 62.300 0.042 0.000 1.035 239 V CB -1.378 30.465 31.823 0.034 0.000 0.658 239 V HN 0.427 nan 8.190 nan 0.000 0.452 240 G N -0.290 108.458 108.800 -0.088 0.000 2.408 240 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 240 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 240 G C 1.561 176.388 174.900 -0.121 0.000 1.150 240 G CA 0.915 45.914 45.100 -0.168 0.000 0.776 240 G HN 0.427 nan 8.290 nan 0.000 0.542 241 L N 1.494 122.692 121.223 -0.042 0.000 2.046 241 L HA 0.124 4.464 4.340 0.000 0.000 0.208 241 L C 3.000 179.877 176.870 0.011 0.000 1.077 241 L CA 2.075 56.924 54.840 0.015 0.000 0.747 241 L CB -0.707 41.425 42.059 0.122 0.000 0.896 241 L HN 0.225 nan 8.230 nan 0.000 0.432 242 A N -0.720 122.107 122.820 0.011 0.000 1.933 242 A HA -0.152 4.169 4.320 0.000 0.000 0.218 242 A C 2.241 179.793 177.584 -0.053 0.000 1.175 242 A CA 1.923 53.954 52.037 -0.010 0.000 0.628 242 A CB -0.782 18.214 19.000 -0.007 0.000 0.814 242 A HN 0.518 nan 8.150 nan 0.000 0.444 243 L N -1.162 119.998 121.223 -0.105 0.000 2.109 243 L HA -0.099 4.241 4.340 0.000 0.000 0.207 243 L C 3.025 179.837 176.870 -0.096 0.000 1.086 243 L CA 0.928 55.677 54.840 -0.151 0.000 0.760 243 L CB -0.482 41.417 42.059 -0.266 0.000 0.910 243 L HN 0.415 nan 8.230 nan 0.000 0.437 244 A N -1.270 121.506 122.820 -0.074 0.000 1.929 244 A HA -0.095 4.226 4.320 0.000 0.000 0.216 244 A C 1.268 178.855 177.584 0.005 0.000 1.176 244 A CA 0.844 52.870 52.037 -0.020 0.000 0.628 244 A CB -0.447 18.553 19.000 0.001 0.000 0.816 244 A HN 0.529 nan 8.150 nan 0.000 0.444 245 C N 1.367 120.668 119.300 0.002 0.000 3.169 245 C HA 0.378 4.838 4.460 0.000 0.000 0.232 245 C C -2.584 172.407 174.990 0.002 0.000 1.316 245 C CA -1.694 57.331 59.018 0.011 0.000 1.545 245 C CB -0.023 27.732 27.740 0.025 0.000 1.785 245 C HN 0.410 nan 8.230 nan 0.000 0.454 246 P HA 0.283 nan 4.420 nan 0.000 0.268 246 P C -0.617 176.681 177.300 -0.003 0.000 1.205 246 P CA 0.730 63.824 63.100 -0.009 0.000 0.771 246 P CB 1.251 32.944 31.700 -0.013 0.000 0.858 247 I N 1.239 121.806 120.570 -0.005 0.000 2.608 247 I HA 0.234 4.405 4.170 0.000 0.000 0.295 247 I C 0.521 176.635 176.117 -0.005 0.000 1.049 247 I CA -0.828 60.469 61.300 -0.004 0.000 1.063 247 I CB 1.737 39.733 38.000 -0.007 0.000 1.248 247 I HN 0.495 nan 8.210 nan 0.000 0.424 248 E N 0.000 120.198 120.200 -0.003 0.000 2.725 248 E HA 0.000 4.350 4.350 0.000 0.000 0.291 248 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 248 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 248 E HN 0.000 nan 8.360 nan 0.000 0.440